(2S)-N1-((2S,3R)-3-((3S,4S,5S,6R)-3-((3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-1-((S)-2-((2S,3R)-3-((2S,3S,4S,5S,6R)-3-((2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-1-((S)-1-(2-((S)-2-((2S,3S)-1-((S)-1-((S)-2-((2S,3R)-3-((2S,3S,4S,5S,6R)-3-((2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-1-((S)-1-((S)-1-amino-3-methyl-1-oxobutan-2-ylamino)-5-guanidino-1-oxopentan-2-ylamino)-1-oxobutan-2-ylcarbamoyl)pyrrolidin-1-yl)-5-amino-1,5-dioxopentan-2-ylamino)-3-methyl-1-oxopentan-2-ylcarbamoyl)pyrrolidin-1-yl)-2-oxoethylamino)-4-methyl-1-oxopentan-2-ylamino)-1-oxobutan-2-ylcarbamoyl)pyrrolidin-1-yl)-1-oxobutan-2-yl)-2-((2S,5S,8S,14S,17S)-2,5-di-sec-butyl-14-(3-guanidinopropyl)-17-((R)-1-hydroxyethyl)-8-methyl-4,7,10,13,16,19,23-heptaoxo-3,6,9,12,15,18-hexaazatetracosanamido)pentanediamide

ID: ALA4558920

PubChem CID: 155557416

Max Phase: Preclinical

Molecular Formula: C137H233N31O57

Molecular Weight: 3226.53

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CCCC(C)=O)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H](C)CC)[C@@H](C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H](C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H](C)CC

Standard InChI: InChI=1S/C137H233N31O57/c1-20-56(8)88(123(207)156-71(37-39-83(139)181)128(212)167-43-27-33-74(167)120(204)163-92(126(210)154-69(31-25-41-146-137(143)144)117(201)159-87(55(6)7)113(140)197)62(14)214-133-110(107(194)101(188)79(51-172)220-133)223-130-95(150-65(17)177)104(191)98(185)76(48-169)217-130)161-119(203)73-32-26-42-166(73)86(184)47-148-116(200)72(45-54(4)5)157-127(211)93(63(15)215-134-111(108(195)102(189)80(52-173)221-134)224-131-96(151-66(18)178)105(192)99(186)77(49-170)218-131)164-121(205)75-34-28-44-168(75)129(213)94(64(16)216-135-112(109(196)103(190)81(53-174)222-135)225-132-97(152-67(19)179)106(193)100(187)78(50-171)219-132)165-118(202)70(36-38-82(138)180)155-122(206)89(57(9)21-2)162-124(208)90(58(10)22-3)160-114(198)60(12)149-85(183)46-147-115(199)68(30-24-40-145-136(141)142)153-125(209)91(61(13)176)158-84(182)35-23-29-59(11)175/h54-58,60-64,68-81,87-112,130-135,169-174,176,185-196H,20-53H2,1-19H3,(H2,138,180)(H2,139,181)(H2,140,197)(H,147,199)(H,148,200)(H,149,183)(H,150,177)(H,151,178)(H,152,179)(H,153,209)(H,154,210)(H,155,206)(H,156,207)(H,157,211)(H,158,182)(H,159,201)(H,160,198)(H,161,203)(H,162,208)(H,163,204)(H,164,205)(H,165,202)(H4,141,142,145)(H4,143,144,146)/t56-,57-,58-,60-,61+,62+,63+,64+,68-,69-,70-,71-,72-,73-,74-,75-,76+,77+,78+,79+,80+,81+,87-,88-,89-,90-,91-,92-,93-,94-,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107-,108-,109-,110-,111-,112-,130-,131-,132-,133-,134-,135-/m0/s1

Standard InChI Key: ICMOTTUBWMIVSN-YNGBECFJSA-N

Molfile:

 
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M  END

Associated Targets(Human)

LAMA1 Tbio Laminin subunit alpha-1 (52 Activities)

Discover Target: LAMA1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

LTF Tbio Lactotransferrin (52 Activities)

Discover Target: LTF

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 3226.53	Molecular Weight (Monoisotopic): 3224.6287	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

References

1. Hinou H, Kikuchi S, Ochi R, Igarashi K, Takada W, Nishimura SI.. (2019) Synthetic glycopeptides reveal specific binding pattern and conformational change at O-mannosylated position of α-dystroglycan by POMGnT1 catalyzed GlcNAc modification., 27 (13): [PMID:31079966] [10.1016/j.bmc.2019.05.008]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source